2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 744281
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: n12c([C@@H]3CN(CC(=O)Nc4sc(nn4)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-4-16-20-21-18(26-16)19-15(24)11-22-8-12-7-13(10-22)14-5-3-6-17(25)23(14)9-12/h3,5-6,12-13H,2,4,7-11H2,1H3,(H,19,21,24)/t12-,13+/m1/s1
• InChIKey: BULYUUCQFJQGHP-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.020913327
• LogD (pH = 7.4): 0.719605
• Log P: 0.7429449
• Molar Refractivity: 105.058 cm^3
• Polarizability: 37.953957 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.24
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5